N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline

C16H23N3O2 — CID 79568768

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline
SMILESCCOc1ccc(NCc2cnn(C)c2C)cc1OCC
InChIInChI=1S/C16H23N3O2/c1-5-20-15-8-7-14(9-16(15)21-6-2)17-10-13-11-18-19(4)12(13)3/h7-9,11,17H,5-6,10H2,1-4H3
InChIKeyMKIKZLDFCNWZPH-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.14
Rot. Bonds7

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline (PubChem CID 79568768) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline
PubChem CID79568768
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline
SMILESCCOc1ccc(NCc2cnn(C)c2C)cc1OCC
InChIInChI=1S/C16H23N3O2/c1-5-20-15-8-7-14(9-16(15)21-6-2)17-10-13-11-18-19(4)12(13)3/h7-9,11,17H,5-6,10H2,1-4H3
InChIKeyMKIKZLDFCNWZPH-UHFFFAOYSA-N
XLogP3.14
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline
CID 103858353
2-[5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methoxyphenoxy]ethanol
CID 79568798
4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79578438
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 19619060
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-methylaniline
CID 79578562
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126887
2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]ethanol
CID 109482346
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(2-methoxyethoxy)pyridin-3-amine
CID 79578632
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-2-ethoxyphenol
CID 103851618
2-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-6-ethoxyphenol
CID 103859268
2-ethoxy-4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63675675
methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
CID 106039348

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline (CID 79568768) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline is CCOc1ccc(NCc2cnn(C)c2C)cc1OCC.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline?
The InChIKey is MKIKZLDFCNWZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-20-15-8-7-14(9-16(15)21-6-2)17-10-13-11-18-19(4)12(13)3/h7-9,11,17H,5-6,10H2,1-4H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline has a molecular weight of 289.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline is sourced from PubChem (CID 79568768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).